Chem
J-GLOBAL ID：200907033747471911
Nikkaji number：J1.217.116A
[(2S,3S,4R)-2-(Octadecanoylamino)-3,4-dihydroxy-14-methylhexadecyl]6-O-[N-(hydroxyacetyl)-α-neuraminosyl]-β-D-glucopyranoside
[(2S,3S,4R)-2-(オクタデカノイルアミノ)-3,4-ジヒドロキシ-14-メチルヘキサデシル]6-O-[N-(ヒドロキシアセチル)-α-ノイラミノシル]-β-D-グルコピラノシド
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Molecular formula： C52H98N2O18
Molecular formula furigana： C52-H98-N2-O18
Molecular weight： 1039.352
InChI：
InChI=1S/C52H98N2O18/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29-41(60)53-36(44(62)37(57)28-25-22-19-17-18-21-24-27-35(3)5-2)33-69-50-48(66)47(65)46(64)40(71-50)34-70-52(51(67)68)30-38(58)43(54-42(61)32-56)49(72-52)45(63)39(59)31-55/h35-40,43-50,55-59,62-66H,4-34H2,1-3H3,(H,53,60)(H,54,61)(H,67,68)/t35?,36-,37+,38-,39+,40+,43+,44-,45+,46+,47-,48+,49+,50+,52+/m0/s1
InChI key：
LUXKECRZTNGUIK-DFYTWZOQSA-N
SMILES：
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(=O)CO)[C@@H](O2)[C@H](O)[C@H](O)CO)C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)CC
Systematic name (3)：
- [(2S,3S,4R)-2-(オクタデカノイルアミノ)-3,4-ジヒドロキシ-14-メチルヘキサデシル]6-O-[N-(ヒドロキシアセチル)-α-ノイラミノシル]-β-D-グルコピラノシド
- (2R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R)-3,4-ジヒドロキシ-14-メチル-2-オクタデカンアミドヘキサデシル]オキシ}-3,4,5-トリヒドロキシオキサン-2-イル]メトキシ}-4-ヒドロキシ-5-(2-ヒドロキシアセトアミド)-6-[(1R,2R)-1,2,3-トリヒドロキシプロピル]オキサン-2-カルボン酸
- (2R,4S,5R,6R)-2-{[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4R)-3,4-dihydroxy-14-methyl-2-octadecanamidohexadecyl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-4-hydroxy-5-(2-hydroxyacetamido)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
- [(2S,3S,4R)-2-(Octadecanoylamino)-3,4-dihydroxy-14-methylhexadecyl]6-O-[N-(hydroxyacetyl)-α-neuraminosyl]-β-D-glucopyranoside
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